Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for LiF (lithium fluoride)

2009091E

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -107.0103455     -107.4170307     0.4066852     0.0000000 107.4170307
cm-1   170.4     481.0     -310.6      
eV -2911.900 0.021 -2911.878 -2922.966 0.060 -2922.906 11.066 -0.039 11.028 0.000 2922.966
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).